2-[[4-[3-(dimethylamino)propyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide

C22H28N6OS — CID 3167814

IUPAC2-[[4-[3-(dimethylamino)propyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide
SMILESCc1ccccc1NC(=O)C(C)Sc1nnc(-c2ccncc2)n1CCCN(C)C
InChIInChI=1S/C22H28N6OS/c1-16-8-5-6-9-19(16)24-21(29)17(2)30-22-26-25-20(18-10-12-23-13-11-18)28(22)15-7-14-27(3)4/h5-6,8-13,17H,7,14-15H2,1-4H3,(H,24,29)
InChIKeySACCIWALHHKQSR-UHFFFAOYSA-N
MW424.57 g/mol
LogP3.72
Rot. Bonds9

About 2-[[4-[3-(dimethylamino)propyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide

2-[[4-[3-(dimethylamino)propyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide (PubChem CID 3167814) has the molecular formula C22H28N6OS and a molecular weight of 424.57 g/mol. Its IUPAC name is 2-[[4-[3-(dimethylamino)propyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide.

Molecular Properties

Compound Name2-[[4-[3-(dimethylamino)propyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide
PubChem CID3167814
Molecular FormulaC22H28N6OS
Molecular Weight424.57 g/mol
Exact Mass424.20
IUPAC Name2-[[4-[3-(dimethylamino)propyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide
SMILESCc1ccccc1NC(=O)C(C)Sc1nnc(-c2ccncc2)n1CCCN(C)C
InChIInChI=1S/C22H28N6OS/c1-16-8-5-6-9-19(16)24-21(29)17(2)30-22-26-25-20(18-10-12-23-13-11-18)28(22)15-7-14-27(3)4/h5-6,8-13,17H,7,14-15H2,1-4H3,(H,24,29)
InChIKeySACCIWALHHKQSR-UHFFFAOYSA-N
XLogP3.72
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[4-[3-(dimethylamino)propyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide with MolForge

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Related Compounds

(2R)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 9362773
(2S)-N-(2-cyanophenyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7681868
N-(2,4-dimethylphenyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 78685063
(2R)-N-(2,6-dimethylphenyl)-2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 1432636
(2R)-N-phenyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7681860
N-(2-acetylphenyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51235335
(2S)-N-(2-acetylphenyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8739942
2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 112780189
2-[[4-[3-(dimethylamino)propyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 1374665
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 78763360
N-(2-chloro-3-pyridinyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 55420581
(2S)-N-(2-phenylphenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 40808804

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-(dimethylamino)propyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide?
The IUPAC name of 2-[[4-[3-(dimethylamino)propyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide (CID 3167814) is 2-[[4-[3-(dimethylamino)propyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide.
What is the SMILES notation for 2-[[4-[3-(dimethylamino)propyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide?
The canonical SMILES for 2-[[4-[3-(dimethylamino)propyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide is Cc1ccccc1NC(=O)C(C)Sc1nnc(-c2ccncc2)n1CCCN(C)C.
What is the InChIKey of 2-[[4-[3-(dimethylamino)propyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide?
The InChIKey is SACCIWALHHKQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6OS/c1-16-8-5-6-9-19(16)24-21(29)17(2)30-22-26-25-20(18-10-12-23-13-11-18)28(22)15-7-14-27(3)4/h5-6,8-13,17H,7,14-15H2,1-4H3,(H,24,29).
What are the key properties of 2-[[4-[3-(dimethylamino)propyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide?
2-[[4-[3-(dimethylamino)propyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide has a molecular weight of 424.57 g/mol, XLogP of 3.72, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-(dimethylamino)propyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide is sourced from PubChem (CID 3167814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).